============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 5 0.900 39.512 4.271 6.279 -99.200 -91.000 HIS 6 0.900 33.578 0.536 2.140 -99.200 -91.000 HIS 7 0.900 40.115 3.031 -4.702 -99.200 -91.000 HIS 8 0.900 34.516 6.107 -4.782 -99.200 -91.000 HIS 9 0.900 29.574 0.351 -4.004 -99.200 -91.000 HIS 10 0.900 29.523 -4.983 -8.106 -99.200 -91.000 PHE 18 1.000 12.011 5.250 -5.076 -99.200 -91.000 PHE 45 1.000 -8.279 -6.441 2.979 -99.200 -91.000 PHE 47 1.000 -2.701 -7.013 0.113 -99.200 -91.000 HIS 48 0.900 2.722 -8.219 5.282 -99.200 -91.000 HIS 52 0.900 -4.634 -12.783 -1.755 -99.200 -91.000 TRP 64 1.040 -1.467 -7.756 -4.576 -99.200 -91.000 TRP6 64 1.020 -2.988 -9.276 -3.511 -99.200 -91.000 HIS 70 0.900 -16.433 -7.283 -4.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fp0A1 MET 1 HA 0.02 -0.03 0.21 -0.75 4.52 3.96 1fp0A1 MET 1 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 1fp0A1 MET 1 HB3 0.03 -0.13 0.11 -0.04 2.03 1.99 1fp0A1 MET 1 HG2 0.03 -0.04 -0.20 -0.04 2.63 2.38 1fp0A1 MET 1 HG3 0.02 0.01 -0.04 -0.04 2.56 2.51 1fp0A1 MET 1 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1fp0A1 ARG 2 H 0.03 0.13 0.08 -0.55 8.46 8.14 1fp0A1 ARG 2 HA 0.04 0.19 0.86 -0.75 4.34 4.69 1fp0A1 ARG 2 HB2 0.03 0.05 -0.00 -0.04 1.90 1.94 1fp0A1 ARG 2 HB3 0.06 -0.22 0.11 -0.04 1.80 1.71 1fp0A1 ARG 2 HG2 0.04 0.12 -0.51 -0.04 1.67 1.29 1fp0A1 ARG 2 HG3 0.05 0.03 -0.10 -0.04 1.67 1.61 1fp0A1 ARG 2 HD2 0.14 0.04 -0.08 -0.04 3.22 3.28 1fp0A1 ARG 2 HD3 0.18 -0.09 -0.06 -0.04 3.22 3.22 1fp0A1 GLY 3 H 0.04 -0.13 0.13 -0.55 8.43 7.92 1fp0A1 GLY 3 HA2 0.01 0.18 0.59 -0.51 4.01 4.29 1fp0A1 GLY 3 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 1fp0A1 SER 4 H -0.02 0.08 0.19 -0.55 8.46 8.17 1fp0A1 SER 4 HA -0.04 0.08 0.59 -0.75 4.49 4.37 1fp0A1 SER 4 HB2 -0.06 0.08 -0.43 -0.04 3.95 3.49 1fp0A1 SER 4 HB3 -0.14 0.04 0.05 -0.04 3.93 3.83 1fp0A1 HIS 5 H 0.06 -0.03 0.21 -0.55 8.41 8.10 1fp0A1 HIS 5 HA -0.04 0.26 0.74 -0.75 4.63 4.83 1fp0A1 HIS 5 HB2 -0.07 -0.15 0.17 -0.04 3.26 3.18 1fp0A1 HIS 5 HB3 -0.16 0.08 0.08 -0.04 3.20 3.16 1fp0A1 HIS 5 HD2 -0.05 0.04 0.10 -0.04 6.97 7.01 1fp0A1 HIS 5 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 1fp0A1 HIS 6 H 0.12 -0.20 -0.15 -0.55 8.41 7.64 1fp0A1 HIS 6 HA 0.10 0.29 0.84 -0.75 4.63 5.11 1fp0A1 HIS 6 HB2 0.03 -0.16 -0.03 -0.04 3.26 3.06 1fp0A1 HIS 6 HB3 0.06 -0.01 -0.12 -0.04 3.20 3.09 1fp0A1 HIS 6 HD2 0.08 0.07 0.12 -0.04 6.97 7.20 1fp0A1 HIS 6 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1fp0A1 HIS 7 H 0.13 -0.21 -0.04 -0.55 8.41 7.75 1fp0A1 HIS 7 HA 0.21 -0.02 0.30 -0.75 4.63 4.37 1fp0A1 HIS 7 HB2 0.10 -0.09 -0.50 -0.04 3.26 2.73 1fp0A1 HIS 7 HB3 0.11 0.23 0.19 -0.04 3.20 3.69 1fp0A1 HIS 7 HD2 0.04 -0.00 -0.02 -0.04 6.97 6.94 1fp0A1 HIS 7 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 1fp0A1 HIS 8 H -0.06 -0.19 -0.33 -0.55 8.41 7.28 1fp0A1 HIS 8 HA -0.04 -0.09 0.23 -0.75 4.63 3.98 1fp0A1 HIS 8 HB2 0.02 0.31 -0.22 -0.04 3.26 3.32 1fp0A1 HIS 8 HB3 -0.13 0.02 0.05 -0.04 3.20 3.10 1fp0A1 HIS 8 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.83 1fp0A1 HIS 8 HE1 0.03 0.04 -0.02 -0.04 7.75 7.75 1fp0A1 HIS 9 H -0.49 0.15 0.01 -0.55 8.41 7.54 1fp0A1 HIS 9 HA 0.00 0.24 0.66 -0.75 4.63 4.77 1fp0A1 HIS 9 HB2 0.06 -0.15 0.18 -0.04 3.26 3.30 1fp0A1 HIS 9 HB3 -0.05 0.12 -0.22 -0.04 3.20 3.01 1fp0A1 HIS 9 HD2 -0.13 -0.02 -0.18 -0.04 6.97 6.60 1fp0A1 HIS 9 HE1 0.02 -0.16 -0.07 -0.04 7.75 7.49 1fp0A1 HIS 10 H 0.46 0.08 0.11 -0.55 8.41 8.52 1fp0A1 HIS 10 HA 0.05 0.05 0.36 -0.75 4.63 4.34 1fp0A1 HIS 10 HB2 0.24 -0.06 0.22 -0.04 3.26 3.62 1fp0A1 HIS 10 HB3 0.09 0.02 0.12 -0.04 3.20 3.38 1fp0A1 HIS 10 HD2 0.04 -0.01 0.09 -0.04 6.97 7.04 1fp0A1 HIS 10 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1fp0A1 GLY 11 H 0.33 -0.01 0.02 -0.55 8.43 8.23 1fp0A1 GLY 11 HA2 0.02 0.25 0.74 -0.51 4.01 4.51 1fp0A1 GLY 11 HA3 0.07 -0.04 0.28 -0.51 4.01 3.81 1fp0A1 SER 12 H -0.01 0.19 0.04 -0.55 8.46 8.13 1fp0A1 SER 12 HA -0.10 0.13 0.85 -0.75 4.49 4.62 1fp0A1 SER 12 HB2 -0.03 0.10 -0.11 -0.04 3.95 3.86 1fp0A1 SER 12 HB3 -0.01 0.00 0.20 -0.04 3.93 4.09 1fp0A1 ASP 13 H 0.04 0.15 -0.09 -0.55 8.40 7.96 1fp0A1 ASP 13 HA 0.04 0.13 0.42 -0.75 4.63 4.46 1fp0A1 ASP 13 HB2 0.03 -0.06 0.01 -0.04 2.71 2.65 1fp0A1 ASP 13 HB3 0.02 0.31 0.15 -0.04 2.70 3.14 1fp0A1 ILE 14 H 0.09 0.10 -0.00 -0.55 8.25 7.89 1fp0A1 ILE 14 HA 0.07 0.01 0.34 -0.75 4.18 3.84 1fp0A1 ILE 14 HB 0.08 -0.10 -0.65 -0.04 1.89 1.18 1fp0A1 ILE 14 HG12 0.03 0.05 0.00 -0.04 1.49 1.53 1fp0A1 ILE 14 HG13 0.04 -0.03 0.07 -0.04 1.21 1.24 1fp0A1 ILE 14 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1fp0A1 ILE 14 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 1fp0A1 ILE 15 H 0.04 0.03 -0.94 -0.55 8.25 6.83 1fp0A1 ILE 15 HA 0.03 -0.07 0.31 -0.75 4.18 3.69 1fp0A1 ILE 15 HB 0.01 0.18 -0.41 -0.04 1.89 1.63 1fp0A1 ILE 15 HG12 -0.03 0.03 -0.03 -0.04 1.49 1.42 1fp0A1 ILE 15 HG13 0.00 -0.13 -0.15 -0.04 1.21 0.89 1fp0A1 ILE 15 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1fp0A1 ILE 15 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.70 1fp0A1 ASP 16 H 0.06 0.02 0.05 -0.55 8.40 7.98 1fp0A1 ASP 16 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1fp0A1 ASP 16 HB2 0.06 -0.02 0.09 -0.04 2.71 2.80 1fp0A1 ASP 16 HB3 0.05 0.00 0.11 -0.04 2.70 2.82 1fp0A1 GLU 17 H 0.05 0.07 0.12 -0.55 8.60 8.29 1fp0A1 GLU 17 HA 0.08 0.03 0.38 -0.75 4.29 4.02 1fp0A1 GLU 17 HB2 0.03 0.01 -0.00 -0.04 2.09 2.08 1fp0A1 GLU 17 HB3 0.03 0.03 0.14 -0.04 1.99 2.15 1fp0A1 GLU 17 HG2 0.04 -0.05 0.12 -0.04 2.34 2.41 1fp0A1 GLU 17 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1fp0A1 PHE 18 H 0.17 0.15 0.22 -0.55 8.34 8.34 1fp0A1 PHE 18 HA 0.01 0.17 0.88 -0.75 4.62 4.92 1fp0A1 PHE 18 HB2 0.01 0.15 -0.06 -0.04 3.15 3.21 1fp0A1 PHE 18 HB3 0.01 -0.02 0.08 -0.04 3.06 3.08 1fp0A1 PHE 18 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 1fp0A1 PHE 18 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 1fp0A1 PHE 18 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1fp0A1 GLY 19 H -0.93 0.22 0.01 -0.55 8.43 7.19 1fp0A1 GLY 19 HA2 -0.28 0.04 0.34 -0.51 4.01 3.60 1fp0A1 GLY 19 HA3 -0.09 0.18 0.86 -0.51 4.01 4.45 1fp0A1 THR 20 H -0.12 0.18 -0.30 -0.55 8.28 7.50 1fp0A1 THR 20 HA -0.07 0.06 0.21 -0.75 4.39 3.83 1fp0A1 THR 20 HB -0.13 -0.04 -0.08 -0.04 4.32 4.03 1fp0A1 THR 20 HG23 -0.17 -0.03 -0.30 -0.04 1.22 0.68 1fp0A1 LEU 21 H -0.06 -0.11 -0.72 -0.55 8.37 6.92 1fp0A1 LEU 21 HA -0.04 0.18 0.82 -0.75 4.35 4.55 1fp0A1 LEU 21 HB2 -0.07 0.29 -0.10 -0.04 1.64 1.73 1fp0A1 LEU 21 HB3 -0.03 -0.17 0.07 -0.04 1.64 1.47 1fp0A1 LEU 21 HG -0.04 0.10 0.11 -0.04 1.64 1.77 1fp0A1 LEU 21 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 1fp0A1 LEU 21 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 1fp0A1 ASP 22 H -0.02 0.01 0.02 -0.55 8.40 7.86 1fp0A1 ASP 22 HA -0.01 0.24 0.53 -0.75 4.63 4.63 1fp0A1 ASP 22 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 1fp0A1 ASP 22 HB3 -0.00 0.06 0.24 -0.04 2.70 2.97 1fp0A1 ASP 23 H -0.00 0.15 0.13 -0.55 8.40 8.13 1fp0A1 ASP 23 HA 0.01 -0.08 0.30 -0.75 4.63 4.10 1fp0A1 ASP 23 HB2 0.00 0.23 -0.38 -0.04 2.71 2.52 1fp0A1 ASP 23 HB3 0.01 0.01 0.15 -0.04 2.70 2.82 1fp0A1 SER 24 H -0.01 0.08 -0.61 -0.55 8.46 7.38 1fp0A1 SER 24 HA -0.00 0.03 0.29 -0.75 4.49 4.06 1fp0A1 SER 24 HB2 -0.01 -0.13 0.06 -0.04 3.95 3.83 1fp0A1 SER 24 HB3 -0.00 0.24 -0.01 -0.04 3.93 4.11 1fp0A1 ALA 25 H -0.01 0.07 0.09 -0.55 8.40 8.00 1fp0A1 ALA 25 HA -0.01 -0.02 0.31 -0.75 4.34 3.85 1fp0A1 ALA 25 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1fp0A1 THR 26 H -0.03 0.06 0.16 -0.55 8.28 7.92 1fp0A1 THR 26 HA -0.03 -0.01 0.30 -0.75 4.39 3.89 1fp0A1 THR 26 HB -0.05 0.04 0.07 -0.04 4.32 4.34 1fp0A1 THR 26 HG23 -0.04 0.00 0.08 -0.04 1.22 1.22 1fp0A1 ILE 27 H -0.03 0.14 0.14 -0.55 8.25 7.95 1fp0A1 ILE 27 HA 0.00 0.23 0.83 -0.75 4.18 4.49 1fp0A1 ILE 27 HB 0.02 -0.13 0.03 -0.04 1.89 1.77 1fp0A1 ILE 27 HG12 -0.03 0.01 0.02 -0.04 1.49 1.46 1fp0A1 ILE 27 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 1fp0A1 ILE 27 HG23 0.00 0.03 -0.16 -0.04 0.93 0.76 1fp0A1 ILE 27 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 1fp0A1 CYS 28 H 0.06 0.36 0.31 -0.55 8.50 8.68 1fp0A1 CYS 28 HA 0.07 0.06 0.41 -0.75 4.58 4.37 1fp0A1 CYS 28 HB2 0.29 0.04 0.12 -0.04 2.97 3.38 1fp0A1 CYS 28 HB3 0.23 0.06 0.41 -0.04 2.97 3.62 1fp0A1 ARG 29 H 0.06 0.09 -0.05 -0.55 8.46 8.01 1fp0A1 ARG 29 HA 0.02 -0.00 0.26 -0.75 4.34 3.86 1fp0A1 ARG 29 HB2 -0.04 -0.02 -0.41 -0.04 1.90 1.39 1fp0A1 ARG 29 HB3 -0.04 0.26 0.28 -0.04 1.80 2.26 1fp0A1 ARG 29 HG2 -0.06 0.01 0.08 -0.04 1.67 1.66 1fp0A1 ARG 29 HG3 -0.01 -0.03 0.17 -0.04 1.67 1.76 1fp0A1 ARG 29 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 1fp0A1 ARG 29 HD3 -0.03 -0.05 -0.02 -0.04 3.22 3.09 1fp0A1 VAL 30 H 0.12 -0.18 -0.53 -0.55 8.24 7.10 1fp0A1 VAL 30 HA 0.08 0.24 0.91 -0.75 4.13 4.61 1fp0A1 VAL 30 HB 0.19 0.15 -0.08 -0.04 2.12 2.33 1fp0A1 VAL 30 HG13 0.21 -0.02 -0.06 -0.04 0.97 1.06 1fp0A1 VAL 30 HG23 0.16 0.01 0.10 -0.04 0.95 1.18 1fp0A1 CYS 31 H 0.12 -0.19 0.12 -0.55 8.50 7.99 1fp0A1 CYS 31 HA 0.02 0.18 0.62 -0.75 4.58 4.65 1fp0A1 CYS 31 HB2 -0.06 0.04 0.06 -0.04 2.97 2.97 1fp0A1 CYS 31 HB3 0.01 0.08 -0.47 -0.04 2.97 2.55 1fp0A1 GLN 32 H 0.17 0.04 0.25 -0.55 8.47 8.39 1fp0A1 GLN 32 HA 0.07 0.17 0.72 -0.75 4.36 4.58 1fp0A1 GLN 32 HB2 0.07 -0.11 -0.11 -0.04 2.15 1.95 1fp0A1 GLN 32 HB3 0.25 0.30 0.00 -0.04 2.02 2.53 1fp0A1 GLN 32 HG2 0.07 0.04 -0.02 -0.04 2.40 2.44 1fp0A1 GLN 32 HG3 0.05 0.00 0.15 -0.04 2.39 2.55 1fp0A1 GLN 32 HE21 -0.09 0.02 -0.10 -0.04 6.97 6.77 1fp0A1 GLN 32 HE22 -0.09 -0.01 -0.10 -0.04 7.69 7.44 1fp0A1 LYS 33 H 0.08 0.20 0.07 -0.55 8.42 8.21 1fp0A1 LYS 33 HA 0.06 0.00 0.95 -0.75 4.32 4.58 1fp0A1 LYS 33 HB2 0.04 0.06 0.07 -0.04 1.87 2.00 1fp0A1 LYS 33 HB3 0.03 0.09 0.03 -0.04 1.79 1.89 1fp0A1 LYS 33 HG2 0.03 0.07 -0.06 -0.04 1.46 1.46 1fp0A1 LYS 33 HG3 0.06 -0.16 0.04 -0.04 1.46 1.36 1fp0A1 LYS 33 HD2 0.06 -0.10 -0.50 -0.04 1.69 1.11 1fp0A1 LYS 33 HD3 0.04 0.12 -0.19 -0.04 1.68 1.61 1fp0A1 LYS 33 HE2 0.05 0.00 -0.08 -0.04 2.99 2.92 1fp0A1 LYS 33 HE3 0.11 0.08 -0.03 -0.04 2.99 3.11 1fp0A1 PRO 34 HA 0.02 0.14 0.37 -0.51 4.44 4.46 1fp0A1 PRO 34 HB2 0.02 0.04 0.25 -0.04 2.28 2.55 1fp0A1 PRO 34 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 1fp0A1 PRO 34 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 1fp0A1 PRO 34 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1fp0A1 PRO 34 HD2 0.04 -0.11 0.19 -0.04 3.68 3.77 1fp0A1 PRO 34 HD3 0.03 0.14 0.15 -0.04 3.65 3.93 1fp0A1 GLY 35 H 0.05 0.65 -0.57 -0.55 8.43 8.01 1fp0A1 GLY 35 HA2 0.04 -0.05 0.30 -0.51 4.01 3.79 1fp0A1 GLY 35 HA3 0.05 0.12 0.44 -0.51 4.01 4.12 1fp0A1 ASP 36 H 0.05 0.11 0.06 -0.55 8.40 8.07 1fp0A1 ASP 36 HA 0.06 -0.05 0.37 -0.75 4.63 4.25 1fp0A1 ASP 36 HB2 0.15 0.17 -0.20 -0.04 2.71 2.79 1fp0A1 ASP 36 HB3 0.17 -0.04 0.01 -0.04 2.70 2.79 1fp0A1 LEU 37 H -0.04 0.06 -0.04 -0.55 8.37 7.81 1fp0A1 LEU 37 HA -1.28 0.05 0.44 -0.75 4.35 2.80 1fp0A1 LEU 37 HB2 -0.11 0.26 -0.36 -0.04 1.64 1.39 1fp0A1 LEU 37 HB3 -0.09 -0.07 -0.16 -0.04 1.64 1.28 1fp0A1 LEU 37 HG -0.05 -0.10 -0.10 -0.04 1.64 1.35 1fp0A1 LEU 37 HD13 -0.06 -0.03 -0.41 -0.04 0.93 0.39 1fp0A1 LEU 37 HD23 -0.45 -0.01 -0.36 -0.04 0.89 0.03 1fp0A1 VAL 38 H -0.12 0.14 0.35 -0.55 8.24 8.06 1fp0A1 VAL 38 HA 0.07 0.07 0.77 -0.75 4.13 4.29 1fp0A1 VAL 38 HB 0.24 -0.25 0.26 -0.04 2.12 2.34 1fp0A1 VAL 38 HG13 0.10 0.00 0.05 -0.04 0.97 1.08 1fp0A1 VAL 38 HG23 0.54 0.04 -0.07 -0.04 0.95 1.42 1fp0A1 MET 39 H 0.04 0.12 0.20 -0.55 8.47 8.28 1fp0A1 MET 39 HA -0.18 0.13 0.69 -0.75 4.52 4.41 1fp0A1 MET 39 HB2 -0.04 0.07 0.02 -0.04 2.15 2.16 1fp0A1 MET 39 HB3 -0.04 -0.05 -0.06 -0.04 2.03 1.85 1fp0A1 MET 39 HG2 -0.10 -0.13 0.04 -0.04 2.63 2.39 1fp0A1 MET 39 HG3 -0.11 0.20 0.14 -0.04 2.56 2.76 1fp0A1 MET 39 HE3 -0.05 -0.01 -0.14 -0.04 2.10 1.86 1fp0A1 CYS 40 H -0.24 0.69 0.14 -0.55 8.50 8.54 1fp0A1 CYS 40 HA -0.17 -0.06 0.79 -0.75 4.58 4.39 1fp0A1 CYS 40 HB2 -0.38 -0.06 0.18 -0.04 2.97 2.67 1fp0A1 CYS 40 HB3 -0.31 0.12 0.20 -0.04 2.97 2.94 1fp0A1 ASN 41 H -0.06 0.20 0.06 -0.55 8.53 8.18 1fp0A1 ASN 41 HA -0.05 0.14 0.30 -0.75 4.76 4.40 1fp0A1 ASN 41 HB2 -0.02 -0.04 0.06 -0.04 2.88 2.85 1fp0A1 ASN 41 HB3 -0.03 0.07 -0.04 -0.04 2.79 2.75 1fp0A1 ASN 41 HD21 -0.02 -0.08 -0.11 -0.04 7.03 6.78 1fp0A1 ASN 41 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.70 1fp0A1 GLN 42 H -0.10 -0.18 -0.82 -0.55 8.47 6.82 1fp0A1 GLN 42 HA -0.06 0.26 0.75 -0.75 4.36 4.56 1fp0A1 GLN 42 HB2 -0.12 -0.10 -0.06 -0.04 2.15 1.84 1fp0A1 GLN 42 HB3 -0.10 -0.05 -0.07 -0.04 2.02 1.76 1fp0A1 GLN 42 HG2 -0.06 0.08 0.04 -0.04 2.40 2.42 1fp0A1 GLN 42 HG3 -0.08 0.05 -0.04 -0.04 2.39 2.28 1fp0A1 GLN 42 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 1fp0A1 GLN 42 HE22 -0.06 0.04 0.11 -0.04 7.69 7.74 1fp0A1 CYS 43 H -0.06 0.16 -0.14 -0.55 8.50 7.90 1fp0A1 CYS 43 HA -0.03 0.23 0.64 -0.75 4.58 4.67 1fp0A1 CYS 43 HB2 0.02 -0.25 0.14 -0.04 2.97 2.84 1fp0A1 CYS 43 HB3 -0.01 0.11 0.06 -0.04 2.97 3.09 1fp0A1 GLU 44 H 0.01 -0.08 0.19 -0.55 8.60 8.17 1fp0A1 GLU 44 HA -0.06 0.13 0.44 -0.75 4.29 4.05 1fp0A1 GLU 44 HB2 -0.07 0.00 0.20 -0.04 2.09 2.18 1fp0A1 GLU 44 HB3 -0.04 0.28 -0.18 -0.04 1.99 2.01 1fp0A1 GLU 44 HG2 -0.02 -0.13 -0.18 -0.04 2.34 1.97 1fp0A1 GLU 44 HG3 -0.09 0.03 -0.05 -0.04 2.34 2.19 1fp0A1 PHE 45 H 0.00 -0.10 0.28 -0.55 8.34 7.97 1fp0A1 PHE 45 HA -0.14 0.28 0.70 -0.75 4.62 4.70 1fp0A1 PHE 45 HB2 -0.24 -0.15 0.19 -0.04 3.15 2.90 1fp0A1 PHE 45 HB3 -0.58 -0.06 0.01 -0.04 3.06 2.39 1fp0A1 PHE 45 HD2 -0.11 -0.07 -0.04 -0.04 7.28 7.02 1fp0A1 PHE 45 HE2 0.08 0.10 -0.00 -0.04 7.38 7.51 1fp0A1 PHE 45 HZ 0.07 0.07 -0.00 -0.04 7.32 7.42 1fp0A1 CYS 46 H -0.07 0.26 0.13 -0.55 8.50 8.26 1fp0A1 CYS 46 HA -0.17 0.00 0.77 -0.75 4.58 4.43 1fp0A1 CYS 46 HB2 -0.05 0.16 0.41 -0.04 2.97 3.44 1fp0A1 CYS 46 HB3 -0.04 -0.10 -0.34 -0.04 2.97 2.45 1fp0A1 PHE 47 H -0.18 0.38 0.15 -0.55 8.34 8.14 1fp0A1 PHE 47 HA 0.40 0.17 0.83 -0.75 4.62 5.27 1fp0A1 PHE 47 HB2 0.38 -0.09 0.09 -0.04 3.15 3.50 1fp0A1 PHE 47 HB3 0.40 0.10 -0.13 -0.04 3.06 3.39 1fp0A1 PHE 47 HD2 0.24 0.12 -0.41 -0.04 7.28 7.19 1fp0A1 PHE 47 HE2 -0.22 -0.10 -0.25 -0.04 7.38 6.77 1fp0A1 PHE 47 HZ -0.76 -0.19 -0.18 -0.04 7.32 6.16 1fp0A1 HIS 48 H 0.55 0.23 0.19 -0.55 8.41 8.85 1fp0A1 HIS 48 HA 0.24 0.05 0.92 -0.75 4.63 5.09 1fp0A1 HIS 48 HB2 0.07 -0.13 0.01 -0.04 3.26 3.17 1fp0A1 HIS 48 HB3 0.07 0.06 0.07 -0.04 3.20 3.35 1fp0A1 HIS 48 HD2 0.26 -0.34 -0.33 -0.04 6.97 6.52 1fp0A1 HIS 48 HE1 0.07 0.20 0.13 -0.04 7.75 8.11 1fp0A1 LEU 49 H 0.07 0.21 0.10 -0.55 8.37 8.20 1fp0A1 LEU 49 HA -0.55 0.06 0.39 -0.75 4.35 3.50 1fp0A1 LEU 49 HB2 -0.07 -0.06 0.08 -0.04 1.64 1.56 1fp0A1 LEU 49 HB3 -0.18 0.12 0.06 -0.04 1.64 1.60 1fp0A1 LEU 49 HG -0.50 -0.11 -0.08 -0.04 1.64 0.92 1fp0A1 LEU 49 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.70 1fp0A1 LEU 49 HD23 -0.41 0.03 -0.46 -0.04 0.89 0.01 1fp0A1 ASP 50 H 0.01 -0.18 -0.95 -0.55 8.40 6.73 1fp0A1 ASP 50 HA -0.10 0.26 0.84 -0.75 4.63 4.87 1fp0A1 ASP 50 HB2 -0.03 -0.02 -0.09 -0.04 2.71 2.53 1fp0A1 ASP 50 HB3 -0.05 0.05 0.07 -0.04 2.70 2.73 1fp0A1 CYS 51 H 0.02 0.17 0.00 -0.55 8.50 8.14 1fp0A1 CYS 51 HA -0.01 0.31 0.84 -0.75 4.58 4.97 1fp0A1 CYS 51 HB2 -0.06 0.12 0.06 -0.04 2.97 3.06 1fp0A1 CYS 51 HB3 -0.17 -0.11 -0.07 -0.04 2.97 2.58 1fp0A1 HIS 52 H 0.03 0.07 -0.28 -0.55 8.41 7.69 1fp0A1 HIS 52 HA 0.14 0.11 0.59 -0.75 4.63 4.72 1fp0A1 HIS 52 HB2 -0.21 -0.01 0.06 -0.04 3.26 3.06 1fp0A1 HIS 52 HB3 -0.25 -0.03 0.14 -0.04 3.20 3.01 1fp0A1 HIS 52 HD2 0.33 -0.01 -0.04 -0.04 6.97 7.21 1fp0A1 HIS 52 HE1 0.21 0.05 -0.07 -0.04 7.75 7.90 1fp0A1 LEU 53 H -0.06 0.15 0.09 -0.55 8.37 8.00 1fp0A1 LEU 53 HA -0.10 0.22 0.51 -0.75 4.35 4.22 1fp0A1 LEU 53 HB2 -0.15 0.07 -0.02 -0.04 1.64 1.50 1fp0A1 LEU 53 HB3 -0.25 0.12 -0.12 -0.04 1.64 1.34 1fp0A1 LEU 53 HG -0.75 -0.20 -0.14 -0.04 1.64 0.52 1fp0A1 LEU 53 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.58 1fp0A1 LEU 53 HD23 -0.79 0.01 -0.16 -0.04 0.89 -0.09 1fp0A1 PRO 54 HA -0.05 0.07 0.37 -0.51 4.44 4.32 1fp0A1 PRO 54 HB2 -0.03 0.04 0.22 -0.04 2.28 2.47 1fp0A1 PRO 54 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1fp0A1 PRO 54 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1fp0A1 PRO 54 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 1fp0A1 PRO 54 HD2 -0.07 0.11 0.13 -0.04 3.68 3.81 1fp0A1 PRO 54 HD3 -0.05 0.16 0.12 -0.04 3.65 3.84 1fp0A1 ALA 55 H -0.06 0.81 0.34 -0.55 8.40 8.95 1fp0A1 ALA 55 HA -0.05 0.04 0.32 -0.75 4.34 3.90 1fp0A1 ALA 55 HB3 0.01 0.00 -0.22 -0.04 1.41 1.16 1fp0A1 LEU 56 H -0.14 0.19 0.09 -0.55 8.37 7.97 1fp0A1 LEU 56 HA -0.53 0.18 0.92 -0.75 4.35 4.17 1fp0A1 LEU 56 HB2 -0.21 -0.11 0.05 -0.04 1.64 1.33 1fp0A1 LEU 56 HB3 -0.48 0.23 0.17 -0.04 1.64 1.53 1fp0A1 LEU 56 HG -1.47 -0.02 -0.02 -0.04 1.64 0.09 1fp0A1 LEU 56 HD13 -1.16 -0.05 -0.01 -0.04 0.93 -0.33 1fp0A1 LEU 56 HD23 -2.71 0.01 0.01 -0.04 0.89 -1.85 1fp0A1 GLN 57 H -0.21 0.18 -0.10 -0.55 8.47 7.79 1fp0A1 GLN 57 HA -0.18 0.28 0.88 -0.75 4.36 4.59 1fp0A1 GLN 57 HB2 -0.09 0.02 -0.00 -0.04 2.15 2.04 1fp0A1 GLN 57 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 1fp0A1 GLN 57 HG2 -0.08 0.05 -0.08 -0.04 2.40 2.26 1fp0A1 GLN 57 HG3 -0.13 -0.08 -0.48 -0.04 2.39 1.66 1fp0A1 GLN 57 HE21 -0.06 0.02 -0.15 -0.04 6.97 6.74 1fp0A1 GLN 57 HE22 -0.05 0.10 -0.06 -0.04 7.69 7.63 1fp0A1 ASP 58 H -0.28 0.05 -0.12 -0.55 8.40 7.51 1fp0A1 ASP 58 HA -0.07 0.14 0.64 -0.75 4.63 4.58 1fp0A1 ASP 58 HB2 -0.01 0.06 0.03 -0.04 2.71 2.75 1fp0A1 ASP 58 HB3 -0.06 -0.02 0.05 -0.04 2.70 2.63 1fp0A1 VAL 59 H -0.06 0.28 0.05 -0.55 8.24 7.96 1fp0A1 VAL 59 HA -0.03 0.15 0.63 -0.75 4.13 4.12 1fp0A1 VAL 59 HB -0.01 -0.01 -0.02 -0.04 2.12 2.04 1fp0A1 VAL 59 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 1fp0A1 VAL 59 HG23 -0.02 0.00 0.12 -0.04 0.95 1.01 1fp0A1 PRO 60 HA 0.04 0.05 0.46 -0.51 4.44 4.48 1fp0A1 PRO 60 HB2 0.07 -0.01 0.01 -0.04 2.28 2.31 1fp0A1 PRO 60 HB3 0.08 -0.04 0.08 -0.04 2.02 2.09 1fp0A1 PRO 60 HG2 0.13 0.24 0.24 -0.04 2.03 2.60 1fp0A1 PRO 60 HG3 0.18 -0.04 0.11 -0.04 2.03 2.25 1fp0A1 PRO 60 HD2 0.11 0.13 0.37 -0.04 3.68 4.25 1fp0A1 PRO 60 HD3 0.10 0.40 0.23 -0.04 3.65 4.34 1fp0A1 GLY 61 H 0.07 0.28 -0.04 -0.55 8.43 8.19 1fp0A1 GLY 61 HA2 0.05 -0.02 0.23 -0.51 4.01 3.76 1fp0A1 GLY 61 HA3 0.06 0.14 0.64 -0.51 4.01 4.34 1fp0A1 GLU 62 H 0.08 0.10 0.10 -0.55 8.60 8.34 1fp0A1 GLU 62 HA 0.08 -0.02 0.38 -0.75 4.29 3.97 1fp0A1 GLU 62 HB2 0.07 0.32 0.00 -0.04 2.09 2.45 1fp0A1 GLU 62 HB3 0.06 -0.07 0.16 -0.04 1.99 2.09 1fp0A1 GLU 62 HG2 0.07 0.00 -0.01 -0.04 2.34 2.36 1fp0A1 GLU 62 HG3 0.11 -0.05 -0.03 -0.04 2.34 2.33 1fp0A1 GLU 63 H 0.09 0.11 0.22 -0.55 8.60 8.48 1fp0A1 GLU 63 HA 0.13 0.08 0.74 -0.75 4.29 4.49 1fp0A1 GLU 63 HB2 0.17 -0.26 0.27 -0.04 2.09 2.23 1fp0A1 GLU 63 HB3 0.08 -0.02 0.14 -0.04 1.99 2.15 1fp0A1 GLU 63 HG2 0.11 0.13 -0.08 -0.04 2.34 2.46 1fp0A1 GLU 63 HG3 0.19 -0.12 -0.17 -0.04 2.34 2.21 1fp0A1 TRP 64 H 0.45 0.04 -0.01 -0.55 7.97 7.90 1fp0A1 TRP 64 HA 0.00 0.18 0.47 -0.75 4.62 4.51 1fp0A1 TRP 64 HB2 -0.11 -0.03 -0.10 -0.04 3.23 2.94 1fp0A1 TRP 64 HB3 0.51 -0.15 0.06 -0.04 3.23 3.62 1fp0A1 TRP 64 HD1 -0.03 0.13 -0.57 -0.04 7.22 6.71 1fp0A1 TRP 64 HE1 -0.10 0.06 -0.07 -0.04 10.20 10.04 1fp0A1 TRP 64 HE3 -3.27 -0.04 -0.18 -0.04 7.59 4.06 1fp0A1 TRP 64 HZ2 -0.25 0.05 -0.01 -0.04 7.44 7.18 1fp0A1 TRP 64 HZ3 -1.27 -0.01 -0.08 -0.04 7.13 5.73 1fp0A1 TRP 64 HH2 -1.48 0.00 -0.04 -0.04 7.19 5.63 1fp0A1 SER 65 H -0.12 -0.09 0.09 -0.55 8.46 7.79 1fp0A1 SER 65 HA 0.01 0.01 0.33 -0.75 4.49 4.08 1fp0A1 SER 65 HB2 0.18 0.25 0.28 -0.04 3.95 4.62 1fp0A1 SER 65 HB3 0.34 -0.03 -0.27 -0.04 3.93 3.93 1fp0A1 CYS 66 H -0.19 -0.03 0.19 -0.55 8.50 7.93 1fp0A1 CYS 66 HA -0.37 -0.10 0.40 -0.75 4.58 3.76 1fp0A1 CYS 66 HB2 -0.18 -0.43 -0.05 -0.04 2.97 2.27 1fp0A1 CYS 66 HB3 -0.21 0.38 -0.32 -0.04 2.97 2.77 1fp0A1 SER 67 H -0.43 -0.03 0.08 -0.55 8.46 7.53 1fp0A1 SER 67 HA -0.52 0.33 0.77 -0.75 4.49 4.31 1fp0A1 SER 67 HB2 -0.42 0.11 0.08 -0.04 3.95 3.68 1fp0A1 SER 67 HB3 -1.04 -0.06 -0.22 -0.04 3.93 2.57 1fp0A1 LEU 68 H -0.09 0.20 0.03 -0.55 8.37 7.97 1fp0A1 LEU 68 HA -0.05 0.16 0.70 -0.75 4.35 4.41 1fp0A1 LEU 68 HB2 0.16 0.06 0.16 -0.04 1.64 1.97 1fp0A1 LEU 68 HB3 0.06 0.05 0.06 -0.04 1.64 1.77 1fp0A1 LEU 68 HG 0.10 -0.04 0.08 -0.04 1.64 1.75 1fp0A1 LEU 68 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 1fp0A1 LEU 68 HD23 0.09 0.02 0.02 -0.04 0.89 0.99 1fp0A1 CYS 69 H -0.13 0.29 -0.32 -0.55 8.50 7.79 1fp0A1 CYS 69 HA 0.01 0.11 0.34 -0.75 4.58 4.28 1fp0A1 CYS 69 HB2 0.01 -0.01 -0.00 -0.04 2.97 2.92 1fp0A1 CYS 69 HB3 0.22 0.07 -0.03 -0.04 2.97 3.19 1fp0A1 HIS 70 H -0.06 0.01 -0.18 -0.55 8.41 7.65 1fp0A1 HIS 70 HA 0.00 -0.02 0.28 -0.75 4.63 4.14 1fp0A1 HIS 70 HB2 0.02 0.14 -0.68 -0.04 3.26 2.71 1fp0A1 HIS 70 HB3 0.02 0.02 0.25 -0.04 3.20 3.45 1fp0A1 HIS 70 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 1fp0A1 HIS 70 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1fp0A1 VAL 71 H 0.00 0.06 -0.13 -0.55 8.24 7.63 1fp0A1 VAL 71 HA 0.06 0.27 0.73 -0.75 4.13 4.44 1fp0A1 VAL 71 HB 0.02 0.04 0.07 -0.04 2.12 2.21 1fp0A1 VAL 71 HG13 0.07 -0.04 -0.30 -0.04 0.97 0.66 1fp0A1 VAL 71 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 1fp0A1 LEU 72 H 0.07 0.17 -0.39 -0.55 8.37 7.67 1fp0A1 LEU 72 HA 0.01 0.06 0.34 -0.75 4.35 4.00 1fp0A1 LEU 72 HB2 0.06 0.01 0.09 -0.04 1.64 1.75 1fp0A1 LEU 72 HB3 0.03 0.05 -0.06 -0.04 1.64 1.61 1fp0A1 LEU 72 HG 0.05 -0.12 -0.03 -0.04 1.64 1.50 1fp0A1 LEU 72 HD13 0.10 0.01 -0.02 -0.04 0.93 0.99 1fp0A1 LEU 72 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1fp0A1 PRO 73 HA 0.00 0.03 0.49 -0.51 4.44 4.45 1fp0A1 PRO 73 HB2 -0.00 -0.08 0.10 -0.04 2.28 2.26 1fp0A1 PRO 73 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1fp0A1 PRO 73 HG2 -0.00 0.01 0.18 -0.04 2.03 2.17 1fp0A1 PRO 73 HG3 -0.01 0.05 0.13 -0.04 2.03 2.16 1fp0A1 PRO 73 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1fp0A1 PRO 73 HD3 -0.00 0.32 0.30 -0.04 3.65 4.23 1fp0A1 ASP 74 H 0.01 0.18 0.24 -0.55 8.40 8.28 1fp0A1 ASP 74 HA 0.00 0.21 0.77 -0.75 4.63 4.86 1fp0A1 ASP 74 HB2 0.01 0.07 0.08 -0.04 2.71 2.83 1fp0A1 ASP 74 HB3 0.01 0.01 -0.01 -0.04 2.70 2.66 1fp0A1 LEU 75 H 0.00 -0.02 0.02 -0.55 8.37 7.82 1fp0A1 LEU 75 HA -0.00 0.28 0.81 -0.75 4.35 4.69 1fp0A1 LEU 75 HB2 -0.00 -0.05 0.04 -0.04 1.64 1.59 1fp0A1 LEU 75 HB3 -0.00 0.02 0.14 -0.04 1.64 1.75 1fp0A1 LEU 75 HG 0.00 -0.02 -0.54 -0.04 1.64 1.04 1fp0A1 LEU 75 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1fp0A1 LEU 75 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 1fp0A1 LYS 76 H -0.00 0.05 -0.24 -0.55 8.42 7.67 1fp0A1 LYS 76 HA -0.01 0.05 0.47 -0.75 4.32 4.08 1fp0A1 LYS 76 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.85 1fp0A1 LYS 76 HB3 -0.01 0.03 -0.11 -0.04 1.79 1.67 1fp0A1 LYS 76 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1fp0A1 LYS 76 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 1fp0A1 LYS 76 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1fp0A1 LYS 76 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1fp0A1 LYS 76 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1fp0A1 LYS 76 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1fp0A1 GLU 77 H -0.01 0.17 0.17 -0.55 8.60 8.38 1fp0A1 GLU 77 HA -0.00 0.20 0.88 -0.75 4.29 4.61 1fp0A1 GLU 77 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.04 1fp0A1 GLU 77 HB3 -0.00 0.13 -0.10 -0.04 1.99 1.97 1fp0A1 GLU 77 HG2 -0.00 0.06 0.05 -0.04 2.34 2.40 1fp0A1 GLU 77 HG3 -0.01 -0.03 0.26 -0.04 2.34 2.53 1fp0A1 GLU 78 H -0.00 0.25 -0.00 -0.55 8.60 8.30 1fp0A1 GLU 78 HA -0.01 0.19 0.92 -0.75 4.29 4.64 1fp0A1 GLU 78 HB2 -0.01 0.03 -0.10 -0.04 2.09 1.97 1fp0A1 GLU 78 HB3 -0.00 0.02 0.14 -0.04 1.99 2.10 1fp0A1 GLU 78 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 1fp0A1 GLU 78 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.22 1fp0A1 ASP 79 H -0.00 0.23 -0.00 -0.55 8.40 8.07 1fp0A1 ASP 79 HA -0.00 0.04 0.29 -0.75 4.63 4.20 1fp0A1 ASP 79 HB2 -0.00 -0.05 -0.45 -0.04 2.71 2.16 1fp0A1 ASP 79 HB3 -0.00 0.09 0.26 -0.04 2.70 3.00 1fp0A1 VAL 80 H -0.00 0.04 -0.41 -0.55 8.24 7.31 1fp0A1 VAL 80 HA -0.00 0.15 0.42 -0.75 4.13 3.94 1fp0A1 VAL 80 HB -0.00 0.01 0.07 -0.04 2.12 2.16 1fp0A1 VAL 80 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.92 1fp0A1 VAL 80 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 1fp0A1 ASP 81 H -0.00 0.58 -0.28 -0.55 8.40 8.14 1fp0A1 ASP 81 HA -0.00 0.09 0.47 -0.75 4.63 4.43 1fp0A1 ASP 81 HB2 -0.00 0.03 0.05 -0.04 2.71 2.74 1fp0A1 ASP 81 HB3 -0.00 0.02 -0.04 -0.04 2.70 2.64 1fp0A1 LEU 82 H -0.00 0.13 0.04 -0.55 8.37 7.99 1fp0A1 LEU 82 HA -0.00 0.20 0.87 -0.75 4.35 4.67 1fp0A1 LEU 82 HB2 -0.00 0.05 -0.06 -0.04 1.64 1.58 1fp0A1 LEU 82 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.66 1fp0A1 LEU 82 HG -0.00 0.06 -0.38 -0.04 1.64 1.28 1fp0A1 LEU 82 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1fp0A1 LEU 82 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 1fp0A1 GLN 83 H -0.00 0.19 0.00 -0.55 8.47 8.12 1fp0A1 GLN 83 HA -0.00 0.05 0.41 -0.75 4.36 4.07 1fp0A1 GLN 83 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.22 1fp0A1 GLN 83 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 1fp0A1 GLN 83 HG2 -0.00 -0.04 -0.12 -0.04 2.40 2.19 1fp0A1 GLN 83 HG3 -0.00 0.02 -0.12 -0.04 2.39 2.25 1fp0A1 GLN 83 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 1fp0A1 GLN 83 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1fp0A1 ALA 84 H -0.00 0.36 0.07 -0.55 8.40 8.29 1fp0A1 ALA 84 HA -0.00 0.05 0.38 -0.75 4.34 4.02 1fp0A1 ALA 84 HB3 -0.00 -0.04 0.12 -0.04 1.41 1.45 1fp0A1 CYS 85 H -0.00 0.01 0.00 -0.55 8.50 7.96 1fp0A1 CYS 85 HA -0.00 0.08 0.30 -0.75 4.58 4.20 1fp0A1 CYS 85 HB2 -0.00 -0.00 0.05 -0.04 2.97 2.97 1fp0A1 CYS 85 HB3 -0.00 -0.06 0.14 -0.04 2.97 3.02 1fp0A1 LYS 86 H -0.00 0.10 -0.03 -0.55 8.42 7.93 1fp0A1 LYS 86 HA -0.00 0.22 0.62 -0.75 4.32 4.40 1fp0A1 LYS 86 HB2 -0.00 0.00 -0.23 -0.04 1.87 1.60 1fp0A1 LYS 86 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.92 1fp0A1 LYS 86 HG2 -0.00 0.01 0.07 -0.04 1.46 1.51 1fp0A1 LYS 86 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 1fp0A1 LYS 86 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1fp0A1 LYS 86 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 1fp0A1 LYS 86 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1fp0A1 LYS 86 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1fp0A1 LEU 87 H -0.00 0.20 -0.21 -0.55 8.37 7.82 1fp0A1 LEU 87 HA 0.00 0.18 0.82 -0.75 4.35 4.59 1fp0A1 LEU 87 HB2 -0.00 -0.05 -0.19 -0.04 1.64 1.36 1fp0A1 LEU 87 HB3 -0.00 0.02 0.16 -0.04 1.64 1.78 1fp0A1 LEU 87 HG 0.00 0.01 0.00 -0.04 1.64 1.61 1fp0A1 LEU 87 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 1fp0A1 LEU 87 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 1fp0A1 ASN 88 H 0.00 0.18 -0.10 -0.55 8.53 8.07 1fp0A1 ASN 88 HA -0.00 0.06 0.11 -0.75 4.76 4.18 1fp0A1 ASN 88 HB2 -0.00 0.04 0.05 -0.04 2.88 2.92 1fp0A1 ASN 88 HB3 0.00 0.01 0.06 -0.04 2.79 2.81 1fp0A1 ASN 88 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 1fp0A1 ASN 88 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71